Information card for entry 1547856

Structure parameters

• Common name: (-)-19-Oxoisoeburnamine
• Formula: C19 H22 N2 O2
• Calculated formula: C19 H22 N2 O2
• SMILES: c12[C@@H]3[C@]4(C(=O)C)C[C@@H](O)n2c2c(cccc2)c1CCN3CCC4
• Title of publication: Biosynthetic Enantiodivergence in the Eburnane Alkaloids from Kopsia.
• Authors of publication: Chong, Kam-Weng; Yeap, Joanne Soon-Yee; Lim, Siew-Huah; Weber, Jean-Frédéric F; Low, Yun-Yee; Kam, Toh-Seok
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 3014 - 3024
• a: 9.69345 ± 0.0001 Å
• b: 9.69345 ± 0.0001 Å
• c: 32.9728 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3098.22 ± 0.06 ų
• Cell temperature: 146 ± 1 K
• Ambient diffraction temperature: 146 ± 1 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No